2-methylicosane-1-thiol

C21H44S — CID 87259428

IUPAC2-methylicosane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCC(C)CS
InChIInChI=1S/C21H44S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h21-22H,3-20H2,1-2H3
InChIKeyZLTOLYQMQGTQMS-UHFFFAOYSA-N
MW328.65 g/mol
LogP8.20
Rot. Bonds18

About 2-methylicosane-1-thiol

2-methylicosane-1-thiol (PubChem CID 87259428) has the molecular formula C21H44S and a molecular weight of 328.65 g/mol. Its IUPAC name is 2-methylicosane-1-thiol.

Molecular Properties

Compound Name2-methylicosane-1-thiol
PubChem CID87259428
Molecular FormulaC21H44S
Molecular Weight328.65 g/mol
Exact Mass328.32
IUPAC Name2-methylicosane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCC(C)CS
InChIInChI=1S/C21H44S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h21-22H,3-20H2,1-2H3
InChIKeyZLTOLYQMQGTQMS-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.65
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyldecane-1-thiol
CID 57124133
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 2-methylicosane-1-thiol?
The IUPAC name of 2-methylicosane-1-thiol (CID 87259428) is 2-methylicosane-1-thiol.
What is the SMILES notation for 2-methylicosane-1-thiol?
The canonical SMILES for 2-methylicosane-1-thiol is CCCCCCCCCCCCCCCCCCC(C)CS.
What is the InChIKey of 2-methylicosane-1-thiol?
The InChIKey is ZLTOLYQMQGTQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h21-22H,3-20H2,1-2H3.
What are the key properties of 2-methylicosane-1-thiol?
2-methylicosane-1-thiol has a molecular weight of 328.65 g/mol, XLogP of 8.20, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylicosane-1-thiol is sourced from PubChem (CID 87259428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).